6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-5-[5-(1-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase编号: 853055
• 分子式: C21H23N7O
• 平均质量: 389.45362
• 单一同位素质量: 389.19640839
• SMILES: c1(nc(c2n(ccc2)C)on1)c1c2c(CN(Cc3c(nc[nH]3)C)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccn1C)CCN(C2)Cc1[nH]cnc1C
• InChI: InChI=1S/C21H23N7O/c1-13-17(24-12-23-13)11-28-8-6-16-15(10-28)9-22-14(2)19(16)20-25-21(29-26-20)18-5-4-7-27(18)3/h4-5,7,9,12H,6,8,10-11H2,1-3H3,(H,23,24)
• InChIKey: KOHQPBFQIZJJEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-5-[5-(1-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC传统名: 6-methyl-2-[(5-methyl-3H-imidazol-4-yl)methyl]-5-[5-(1-methylpyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-3,4-dihydro-1H-2,7-naphthyridine
• 别名: 6-methyl-2-[(4-methyl-1H-imidazol-5-yl)methyl]-5-[5-(1-methyl-1H-pyrrol-2-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

理论计算性质

JChem

• Acid pKa: 14.055409
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.61372703
• LogD (pH = 7.4): 1.5838215
• Log P: 1.8826703
• 摩尔折射率: 133.0431 cm^3
• 极化性: 42.585804 Å^3
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.52
• 极化表面积: 88.66 Å^2
• 可自由旋转的化学键: 4